Epi-homoharringtonine
PubChem CID: 56841046
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| Compound Synonyms | epi-homoharringtonine, SCHEMBL18235056, HYFHYPWGAURHIV-RZCBTRPQSA-N, (2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0(2),?.0?,(1)?.0(1)?,(1)?]icosa-1(20),4,13,15(19)-tetraen-3-yl 1-methyl (3S)-3-hydroxy-3-(4-hydroxy-4-methylpentyl)butanedioate |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 968.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Is Pains | False |
| Molecular Formula | C29H39NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HYFHYPWGAURHIV-RZCBTRPQSA-N |
| Fcsp3 | 0.6551724137931034 |
| Rotatable Bond Count | 11.0 |
| Compound Name | Epi-homoharringtonine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 545.262 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 545.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 545.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.127345953846157 |
| Inchi | InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29+/m1/s1 |
| Smiles | CC(C)(CCC[C@](CC(=O)OC)(C(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cephalotaxus Hainanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cephalotaxus Harringtonia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cephalotaxus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients